6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-N-(oxolan-3-yl)-8-N-(2,2,2-trifluoroethyl)pyrido[3,4-d]pyrimidine-2,8-diamine

C21H20Cl2F3N5O3 — CID 135180995

IUPAC6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-N-(oxolan-3-yl)-8-N-(2,2,2-trifluoroethyl)pyrido[3,4-d]pyrimidine-2,8-diamine
SMILESCOc1cc(OC)c(Cl)c(-c2cc3cnc(NC4CCOC4)nc3c(NCC(F)(F)F)n2)c1Cl
InChIInChI=1S/C21H20Cl2F3N5O3/c1-32-13-6-14(33-2)17(23)15(16(13)22)12-5-10-7-27-20(29-11-3-4-34-8-11)31-18(10)19(30-12)28-9-21(24,25)26/h5-7,11H,3-4,8-9H2,1-2H3,(H,28,30)(H,27,29,31)
InChIKeyHCRJCYQAESYQMM-UHFFFAOYSA-N
MW518.32 g/mol
LogP5.19
Rot. Bonds7

About 6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-N-(oxolan-3-yl)-8-N-(2,2,2-trifluoroethyl)pyrido[3,4-d]pyrimidine-2,8-diamine

6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-N-(oxolan-3-yl)-8-N-(2,2,2-trifluoroethyl)pyrido[3,4-d]pyrimidine-2,8-diamine (PubChem CID 135180995) has the molecular formula C21H20Cl2F3N5O3 and a molecular weight of 518.32 g/mol. Its IUPAC name is 6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-N-(oxolan-3-yl)-8-N-(2,2,2-trifluoroethyl)pyrido[3,4-d]pyrimidine-2,8-diamine.

Molecular Properties

Compound Name6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-N-(oxolan-3-yl)-8-N-(2,2,2-trifluoroethyl)pyrido[3,4-d]pyrimidine-2,8-diamine
PubChem CID135180995
Molecular FormulaC21H20Cl2F3N5O3
Molecular Weight518.32 g/mol
Exact Mass517.09
IUPAC Name6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-N-(oxolan-3-yl)-8-N-(2,2,2-trifluoroethyl)pyrido[3,4-d]pyrimidine-2,8-diamine
SMILESCOc1cc(OC)c(Cl)c(-c2cc3cnc(NC4CCOC4)nc3c(NCC(F)(F)F)n2)c1Cl
InChIInChI=1S/C21H20Cl2F3N5O3/c1-32-13-6-14(33-2)17(23)15(16(13)22)12-5-10-7-27-20(29-11-3-4-34-8-11)31-18(10)19(30-12)28-9-21(24,25)26/h5-7,11H,3-4,8-9H2,1-2H3,(H,28,30)(H,27,29,31)
InChIKeyHCRJCYQAESYQMM-UHFFFAOYSA-N
XLogP5.19
TPSA90.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.32
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-N-(oxolan-3-yl)-8-N-(2,2,2-trifluoroethyl)pyrido[3,4-d]pyrimidine-2,8-diamine with MolForge

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Related Compounds

8-N-(cyclopentylmethyl)-6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-N-(oxolan-3-yl)pyrido[3,4-d]pyrimidine-2,8-diamine
CID 135181175
6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-N-methyl-2-N-(oxolan-3-yl)pyrido[3,4-d]pyrimidine-2,8-diamine
CID 135180770
6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-N-[(1-methylpyrazol-4-yl)methyl]-2-N-(oxolan-3-yl)pyrido[3,4-d]pyrimidine-2,8-diamine
CID 135180421
N-[(3S,4S)-3-[[6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-(2,2,2-trifluoroethylamino)pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]prop-2-enamide
CID 139385350
6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-N-(1-methylpiperidin-4-yl)-2-N-(oxolan-3-yl)pyrido[3,4-d]pyrimidine-2,8-diamine
CID 135180256
N-[(3S,4R)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(oxolan-3-ylamino)pyrido[3,4-d]pyrimidin-2-yl]amino]-1-methylpyrrolidin-3-yl]prop-2-enamide
CID 135180083
N-[(3S,4R)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(oxolan-3-ylamino)pyrido[3,4-d]pyrimidin-2-yl]amino]-1-(oxetan-3-yl)pyrrolidin-3-yl]prop-2-enamide
CID 135180084
6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-N-ethyl-2-N-methylpyrido[3,4-d]pyrimidine-2,8-diamine;oxolane
CID 142381362
N-[(3R)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(oxan-4-ylmethylamino)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide
CID 139456493
6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-N-methyl-2-N-[(3S,4R)-4-methyloxolan-3-yl]pyrido[3,4-d]pyrimidine-2,8-diamine
CID 157302741
6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-N-(oxan-4-ylmethyl)pyrido[3,4-d]pyrimidine-2,8-diamine
CID 135179912
6-(2-chloro-3-methoxyphenyl)-8-N-[2-(4-methylpiperazin-1-yl)ethyl]-2-N-(oxolan-3-yl)pyrido[3,4-d]pyrimidine-2,8-diamine
CID 135180258

Frequently Asked Questions

What is the IUPAC name of 6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-N-(oxolan-3-yl)-8-N-(2,2,2-trifluoroethyl)pyrido[3,4-d]pyrimidine-2,8-diamine?
The IUPAC name of 6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-N-(oxolan-3-yl)-8-N-(2,2,2-trifluoroethyl)pyrido[3,4-d]pyrimidine-2,8-diamine (CID 135180995) is 6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-N-(oxolan-3-yl)-8-N-(2,2,2-trifluoroethyl)pyrido[3,4-d]pyrimidine-2,8-diamine.
What is the SMILES notation for 6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-N-(oxolan-3-yl)-8-N-(2,2,2-trifluoroethyl)pyrido[3,4-d]pyrimidine-2,8-diamine?
The canonical SMILES for 6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-N-(oxolan-3-yl)-8-N-(2,2,2-trifluoroethyl)pyrido[3,4-d]pyrimidine-2,8-diamine is COc1cc(OC)c(Cl)c(-c2cc3cnc(NC4CCOC4)nc3c(NCC(F)(F)F)n2)c1Cl.
What is the InChIKey of 6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-N-(oxolan-3-yl)-8-N-(2,2,2-trifluoroethyl)pyrido[3,4-d]pyrimidine-2,8-diamine?
The InChIKey is HCRJCYQAESYQMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20Cl2F3N5O3/c1-32-13-6-14(33-2)17(23)15(16(13)22)12-5-10-7-27-20(29-11-3-4-34-8-11)31-18(10)19(30-12)28-9-21(24,25)26/h5-7,11H,3-4,8-9H2,1-2H3,(H,28,30)(H,27,29,31).
What are the key properties of 6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-N-(oxolan-3-yl)-8-N-(2,2,2-trifluoroethyl)pyrido[3,4-d]pyrimidine-2,8-diamine?
6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-N-(oxolan-3-yl)-8-N-(2,2,2-trifluoroethyl)pyrido[3,4-d]pyrimidine-2,8-diamine has a molecular weight of 518.32 g/mol, XLogP of 5.19, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-N-(oxolan-3-yl)-8-N-(2,2,2-trifluoroethyl)pyrido[3,4-d]pyrimidine-2,8-diamine is sourced from PubChem (CID 135180995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).